3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane

C21H34FN — CID 142863506

IUPAC3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane
SMILESC=C/C=C\C1=C(C)c2ccccc2C(C)N1C.CC.CC.CF
InChIInChI=1S/C16H19N.2C2H6.CH3F/c1-5-6-11-16-12(2)14-9-7-8-10-15(14)13(3)17(16)4;3*1-2/h5-11,13H,1H2,2-4H3;2*1-2H3;1H3/b11-6-;;;
InChIKeyWCOUEYPOVWURAO-QGUCZYQJSA-N
MW319.51 g/mol
LogP6.80
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane

3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane (PubChem CID 142863506) has the molecular formula C21H34FN and a molecular weight of 319.51 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane
PubChem CID142863506
Molecular FormulaC21H34FN
Molecular Weight319.51 g/mol
Exact Mass319.27
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane
SMILESC=C/C=C\C1=C(C)c2ccccc2C(C)N1C.CC.CC.CF
InChIInChI=1S/C16H19N.2C2H6.CH3F/c1-5-6-11-16-12(2)14-9-7-8-10-15(14)13(3)17(16)4;3*1-2/h5-11,13H,1H2,2-4H3;2*1-2H3;1H3/b11-6-;;;
InChIKeyWCOUEYPOVWURAO-QGUCZYQJSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one
CID 23249517
(2,3-dimethyl-1H-inden-1-yl)-dimethylsilane;penta-1,3-diene;titanium
CID 162063708
4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-oxocyclohexa-2,5-dien-1-yl]-4H-naphthalen-1-one
CID 139331834
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine
CID 143038959
CID 174824034
CID 174824034
9-methyl-9H-fluorene;prop-1-ene
CID 145012304
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
ethane;propane;1,2,3-trimethyl-1H-indene
CID 142448762
[3-[(1Z)-buta-1,3-dienyl]-1H-inden-1-yl]methanol
CID 142274342

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane (CID 142863506) is 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane is C=C/C=C\C1=C(C)c2ccccc2C(C)N1C.CC.CC.CF.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane?
The InChIKey is WCOUEYPOVWURAO-QGUCZYQJSA-N. The full InChI is InChI=1S/C16H19N.2C2H6.CH3F/c1-5-6-11-16-12(2)14-9-7-8-10-15(14)13(3)17(16)4;3*1-2/h5-11,13H,1H2,2-4H3;2*1-2H3;1H3/b11-6-;;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane?
3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane has a molecular weight of 319.51 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethyl-1H-isoquinoline;ethane;fluoromethane is sourced from PubChem (CID 142863506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).